octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate

C16H24F5NO3 — CID 91735106

IUPACoctyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F5NO3/c1-2-3-4-5-6-7-11-25-13(23)12-9-8-10-22(12)14(24)15(17,18)16(19,20)21/h12H,2-11H2,1H3
InChIKeyIQETVZHKHOYRJR-UHFFFAOYSA-N
MW373.36 g/mol
LogP4.08
Rot. Bonds9

About octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate

octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (PubChem CID 91735106) has the molecular formula C16H24F5NO3 and a molecular weight of 373.36 g/mol. Its IUPAC name is octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameoctyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
PubChem CID91735106
Molecular FormulaC16H24F5NO3
Molecular Weight373.36 g/mol
Exact Mass373.17
IUPAC Nameoctyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F5NO3/c1-2-3-4-5-6-7-11-25-13(23)12-9-8-10-22(12)14(24)15(17,18)16(19,20)21/h12H,2-11H2,1H3
InChIKeyIQETVZHKHOYRJR-UHFFFAOYSA-N
XLogP4.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Proline, trifluoroacetyl-isopropyl ester
CID 529799
2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155542762
2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155549249
2-fluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155555563
N-Tfa-L-proline methyl ester
CID 14535250
N-(Heptafluorobutyryl)proline propyl ester
CID 622261
l-Proline, n-pentafluoropropionyl-, ethyl ester
CID 12647424
l-Proline, n-heptafluorobutyryl-, isobutyl ester
CID 13743524
l-Proline, n-pentafluoropropionyl-, propyl ester
CID 13783292
L-Proline, N-(trifluoroacetyl)-, butyl ester
CID 13783332
l-Proline, n-pentafluoropropionyl-, butyl ester
CID 85984511
l-Proline, n-pentafluoropropionyl-, isobutyl ester
CID 86238558

Frequently Asked Questions

What is the IUPAC name of octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (CID 91735106) is octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is CCCCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is IQETVZHKHOYRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F5NO3/c1-2-3-4-5-6-7-11-25-13(23)12-9-8-10-22(12)14(24)15(17,18)16(19,20)21/h12H,2-11H2,1H3.
What are the key properties of octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 373.36 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91735106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).